6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H22ClN5O2 — CID 134794176

IUPAC6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccc(Cl)cc2)Cc2c1ncnc2N1CCC(O)CC1
InChIInChI=1S/C19H22ClN5O2/c1-23-11-17(27)25(14-4-2-13(20)3-5-14)10-16-18(23)21-12-22-19(16)24-8-6-15(26)7-9-24/h2-5,12,15,26H,6-11H2,1H3
InChIKeyPUEDRJIIEWNMHY-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.07
Rot. Bonds2

About 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134794176) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134794176
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccc(Cl)cc2)Cc2c1ncnc2N1CCC(O)CC1
InChIInChI=1S/C19H22ClN5O2/c1-23-11-17(27)25(14-4-2-13(20)3-5-14)10-16-18(23)21-12-22-19(16)24-8-6-15(26)7-9-24/h2-5,12,15,26H,6-11H2,1H3
InChIKeyPUEDRJIIEWNMHY-UHFFFAOYSA-N
XLogP2.07
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134794176) is 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(c2ccc(Cl)cc2)Cc2c1ncnc2N1CCC(O)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is PUEDRJIIEWNMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-23-11-17(27)25(14-4-2-13(20)3-5-14)10-16-18(23)21-12-22-19(16)24-8-6-15(26)7-9-24/h2-5,12,15,26H,6-11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 387.87 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).